1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C9H11F3N4S — CID 79297405

IUPAC1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-5-6-7(15(2)14-5)16(8(17)13-6)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyUYJDBFPDPVWUMZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.69
Rot. Bonds2

About 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79297405) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79297405
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-5-6-7(15(2)14-5)16(8(17)13-6)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,17)
InChIKeyUYJDBFPDPVWUMZ-UHFFFAOYSA-N
XLogP2.69
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79297405) is 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is UYJDBFPDPVWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-5-6-7(15(2)14-5)16(8(17)13-6)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,17).
What are the key properties of 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 264.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79297405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).